About [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol
[4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol (PubChem CID 155256591) has the molecular formula C28H28F3N5O3
and a molecular weight of 539.56 g/mol. Its IUPAC name is [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol.
Molecular Properties
| Compound Name | [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol |
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| PubChem CID | 155256591 |
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| Molecular Formula | C28H28F3N5O3 |
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| Molecular Weight | 539.56 g/mol |
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| Exact Mass | 539.21 |
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| IUPAC Name | [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol |
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| SMILES | O=[N+]([O-])c1cc(NCC2(Cc3cccc(C(F)(F)F)c3)CCN(Cc3[nH]nc4ccccc34)C2)ccc1CO |
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| InChI | InChI=1S/C28H28F3N5O3/c29-28(30,31)21-5-3-4-19(12-21)14-27(17-32-22-9-8-20(16-37)26(13-22)36(38)39)10-11-35(18-27)15-25-23-6-1-2-7-24(23)33-34-25/h1-9,12-13,32,37H,10-11,14-18H2,(H,33,34) |
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| InChIKey | PFAHHIHVBTWNNB-UHFFFAOYSA-N |
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| XLogP | 5.53 |
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| TPSA | 107.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.56 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol?
The IUPAC name of [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol (CID 155256591) is [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol.
What is the SMILES notation for [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol?
The canonical SMILES for [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol is O=[N+]([O-])c1cc(NCC2(Cc3cccc(C(F)(F)F)c3)CCN(Cc3[nH]nc4ccccc34)C2)ccc1CO.
What is the InChIKey of [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol?
The InChIKey is PFAHHIHVBTWNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O3/c29-28(30,31)21-5-3-4-19(12-21)14-27(17-32-22-9-8-20(16-37)26(13-22)36(38)39)10-11-35(18-27)15-25-23-6-1-2-7-24(23)33-34-25/h1-9,12-13,32,37H,10-11,14-18H2,(H,33,34).
What are the key properties of [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol?
[4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol has a molecular weight of 539.56 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2H-indazol-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methylamino]-2-nitrophenyl]methanol is sourced from PubChem (CID 155256591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).